[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate

C21H34O8 — CID 163183906

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H](C)CC[C@H]2C(C)=CC(=O)CC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H34O8/c1-11-8-14(23)9-21(4,5)15(11)7-6-12(2)28-20-19(26)18(25)17(24)16(29-20)10-27-13(3)22/h8,12,15-20,24-26H,6-7,9-10H2,1-5H3/t12-,15-,16+,17+,18-,19+,20+/m0/s1
InChIKeyACFLLXXBYKCGOS-UOGKLMMRSA-N
MW414.50 g/mol
LogP1.10
Rot. Bonds7

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 163183906) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID163183906
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H](C)CC[C@H]2C(C)=CC(=O)CC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H34O8/c1-11-8-14(23)9-21(4,5)15(11)7-6-12(2)28-20-19(26)18(25)17(24)16(29-20)10-27-13(3)22/h8,12,15-20,24-26H,6-7,9-10H2,1-5H3/t12-,15-,16+,17+,18-,19+,20+/m0/s1
InChIKeyACFLLXXBYKCGOS-UOGKLMMRSA-N
XLogP1.10
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate (CID 163183906) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H](C)CC[C@H]2C(C)=CC(=O)CC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is ACFLLXXBYKCGOS-UOGKLMMRSA-N. The full InChI is InChI=1S/C21H34O8/c1-11-8-14(23)9-21(4,5)15(11)7-6-12(2)28-20-19(26)18(25)17(24)16(29-20)10-27-13(3)22/h8,12,15-20,24-26H,6-7,9-10H2,1-5H3/t12-,15-,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 414.50 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163183906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).